NMPC 652-Beta amyrin (73145)
  -OEChem-12012306573D

 81 85  0     1  0  0  0  0  0999 V2000
    6.8461   -1.3626   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    0.9115    0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2163   -0.4916    0.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7871   -0.4961    0.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9755    0.6598   -0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4527    0.3937   -0.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3736    1.8170   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -0.3309    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.8247   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -0.3197    0.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0219    0.3088   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.1099    0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7333    2.0113   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -1.4040    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.9549    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.8897   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.6496    1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.2402    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -1.1924   -0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1465   -0.0368    2.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.0007   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -2.0723    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -1.2771   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    1.0655    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935   -1.3173   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305    0.1165   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    1.0168    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    1.0105   -1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    1.8538    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -2.1477   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -1.9950    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.9721   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -0.0339   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    2.8496   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.5050   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    2.4463   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    2.3288    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.7399    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    2.5265   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    2.7016    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.2439    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -2.4524    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -2.3885   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.5845    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    2.9015   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122    1.4212   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    2.6622    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.1253    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.7925    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.9305    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -1.5840   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    1.0367    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.2852    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -0.5159    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    0.5233   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -1.0490   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    0.0121   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -1.8563    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948   -3.1186    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -0.9940   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -2.2915   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    2.0736    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840    0.7735    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279    0.1106   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468    0.5137   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398    1.1138    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    2.0318    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048    0.4792    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463    0.8252   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.6427   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    2.0968   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    2.8851    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    1.3585    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    1.8913    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.7136   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477   -3.1748   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -2.1956   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0710   -2.0363    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -3.0241    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -1.4725    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -1.1723    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 81  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  2  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 38  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 26  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73145

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
14 0.14
18 -0.29
19 0.28
5 0.14
50 0.15
8 -0.28
81 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
3 11 27 28 hydrophobe
3 25 30 31 hydrophobe
6 10 12 23 24 25 26 rings
6 2 3 4 6 7 9 rings
6 2 3 5 8 14 18 rings
6 4 6 11 15 19 22 rings
6 5 8 10 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00011DB900000001

> <PUBCHEM_MMFF94_ENERGY>
142.5818

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12607402191886487846
10595046 47 18411138034642880494
11524674 6 16343701041486457143
11545043 162 17346598556200572401
11578080 2 17344335911953284778
12011746 2 17821728342499655775
12107183 9 17763466114902790441
12166972 35 18272373100223649368
12236239 1 18343303660477813980
12516196 113 18411980269266577944
12596602 18 17988924474676961920
12788726 201 18191024508693753152
13533116 47 18270118044792871000
13583140 156 16558746772330678721
1361 2 18409730655887197598
13782708 43 16917066672309235119
14347332 77 18342173371631093341
14528608 73 18259704505889251598
14787075 74 18333733506990378953
14790565 3 17968667007869696692
14840074 17 17458068166011273055
14856354 85 17703794721684622773
14955137 171 17775282772309021328
15082195 135 17751091421207965676
15183329 4 18186520990517221270
15788980 27 18113902632526945713
15799311 1 18200888287356115359
17349148 13 18272374178597550089
17844677 252 17704072897535937880
17857418 61 18409727365577453135
18681886 176 18411415137859959200
18927931 339 17917993893617412039
19958102 18 18187641409887831222
20028762 73 18412820274765682838
20775438 99 17549234370566509511
21033648 29 15195280876910733019
21236236 1 18411139121791956371
21267235 1 18335424595515190515
21424621 283 13840807883643717231
221357 26 18334573538200667500
22393880 68 18114453470683304445
22950370 63 18412263913048636300
23522609 53 18194994926480289660
23559900 14 18262516021752011441
23569914 152 16451460688269161231
23569943 247 18046346332326489682
24771293 8 18335135440831675060
3004659 81 18260268517422294610
34797466 226 17417817287665699296
350125 39 18409729556506906033
3633792 109 18260257560865679917
397830 11 16557885948931029034
4015057 19 18040724700544120913
4073 2 17967822672954192458
4325135 7 18259704480398977526
4340502 62 13912321283154215888
497634 4 18341332210850180765
504579 68 18336536175763516543
5104073 3 18342736295382279320
6086070 43 17845921975800852665
7495541 125 17847057809027696680

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
15.73
2.35
1.6
1.45
0.15
-0.03
5.51
4.19
-0.81
0.02
-0.04
-0.07
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1334.683

> <PUBCHEM_SHAPE_VOLUME>
351.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
